5-(3-phenylpropyl)-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 350435
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c(OCC=C)cccc2)CC1)CCCc1ccccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)C1(CCCc2ccccc2)NC(=O)NC1=O
• InChI: InChI=1S/C27H33N3O3/c1-2-19-33-24-13-7-6-12-22(24)20-30-17-14-23(15-18-30)27(25(31)28-26(32)29-27)16-8-11-21-9-4-3-5-10-21/h2-7,9-10,12-13,23H,1,8,11,14-20H2,(H2,28,29,31,32)
• InChIKey: PISWRTOHXLCINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-phenylpropyl)-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-phenylpropyl)-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.18768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8367289
• LogD (pH = 7.4): 3.6092005
• Log P: 4.4253883
• 摩尔折射率: 129.8333 cm^3
• 极化性: 50.39044 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.36
• LOG S: -4.79
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 10